ethenyl nonacos-2-enoate

C31H58O2 — CID 139682901

IUPACethenyl nonacos-2-enoate
SMILESC=COC(=O)C=CCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C31H58O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33-4-2/h4,29-30H,2-3,5-28H2,1H3
InChIKeyJNKANFMHQCGMQP-UHFFFAOYSA-N
MW462.80 g/mol
LogP11.00
Rot. Bonds27

About ethenyl nonacos-2-enoate

ethenyl nonacos-2-enoate (PubChem CID 139682901) has the molecular formula C31H58O2 and a molecular weight of 462.80 g/mol. Its IUPAC name is ethenyl nonacos-2-enoate.

Molecular Properties

Compound Nameethenyl nonacos-2-enoate
PubChem CID139682901
Molecular FormulaC31H58O2
Molecular Weight462.80 g/mol
Exact Mass462.44
IUPAC Nameethenyl nonacos-2-enoate
SMILESC=COC(=O)C=CCCCCCCCCCCCCCCCCCCCCCCCCCC
InChIInChI=1S/C31H58O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33-4-2/h4,29-30H,2-3,5-28H2,1H3
InChIKeyJNKANFMHQCGMQP-UHFFFAOYSA-N
XLogP11.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds27
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.80
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

octadec-1-enyl icos-2-enoate
CID 53437848
icos-1-enyl docos-2-enoate
CID 54494040
undec-2-enoyl undec-2-enoate
CID 54428963
prop-2-enyl oct-2-enoate
CID 3023736
ethyl tridec-2-enoate
CID 54010960
ethyl (E)-octadec-2-enoate
CID 10913939
ethenyl (E)-tetradec-3-enoate
CID 141056005
ethenyl (9Z,12Z)-octadeca-9,12-dienoate
CID 87157382
tetradecyl tetradec-2-enoate
CID 71404583
butyl icos-2-enoate
CID 91561454
dodecyl octadec-2-enoate
CID 71338613
heptyl icos-2-enoate
CID 91580884

Frequently Asked Questions

What is the IUPAC name of ethenyl nonacos-2-enoate?
The IUPAC name of ethenyl nonacos-2-enoate (CID 139682901) is ethenyl nonacos-2-enoate.
What is the SMILES notation for ethenyl nonacos-2-enoate?
The canonical SMILES for ethenyl nonacos-2-enoate is C=COC(=O)C=CCCCCCCCCCCCCCCCCCCCCCCCCCC.
What is the InChIKey of ethenyl nonacos-2-enoate?
The InChIKey is JNKANFMHQCGMQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31(32)33-4-2/h4,29-30H,2-3,5-28H2,1H3.
What are the key properties of ethenyl nonacos-2-enoate?
ethenyl nonacos-2-enoate has a molecular weight of 462.80 g/mol, XLogP of 11.00, 27 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethenyl nonacos-2-enoate is sourced from PubChem (CID 139682901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).